(prop-2-en-1-yl)thiourea

• ChemBase ID: 77855
• Molecular Formular: C4H8N2S
• Molecular Mass: 116.18472
• Monoisotopic Mass: 116.04081927
• SMILES: N(CC=C)C(=S)N
• Canonical SMILES: NC(=S)NCC=C
• InChI: InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7)
• InChIKey: HTKFORQRBXIQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)thiourea
• IUPAC Traditional name: allylthiourea
• Synonyms: 1-Allyl-2-thiourea; 1-allylthiourea; Allylthiourea; 1-Allyl-2-thiourea; Thiosinamine; N-Allylthiourea; 1-烯丙基-2-硫脲; 硫代芥子胺; N-烯丙基硫脲; 烯丙基硫脲

Database IDs

• CAS Number: 109-57-9
• EC Number: 203-683-5
• MDL Number: MFCD00004940
• Beilstein Number: 1071470
• Merck Index: 149362
• PubChem SID: 162042701; 24846829; 24845795
• PubChem CID: 1549517

CALCULATED PROPERTIES

• Acid pKa: 14.681924
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.48096162
• LogD (pH = 7.4): 0.48096162
• Log P: 0.48096162
• Molar Refractivity: 35.1929 cm^3
• Polarizability: 13.573783 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.); 70-72°C; 70-73 °C; 70-78°C
• Density: 1.11 g/mL at 25 °C(lit.); 1.220

Safety Information

• RTECS: YR8050000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25; 25-43
• Safety Statements: 24-36/37-45; 45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H301-H317
• GHS Precautionary statements: P280H-P262-P309-P310; P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Salt Data: Free Base
• Linear Formula: CH2=CHCH2NHCSNH2

DETAILS

Sigma Aldrich - 108804

Packaging
50, 250 g in poly bottle